2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide

C15H15FN2O2S — CID 114392327

IUPAC2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
SMILESCC1CC2C(=O)N(c3ccc(F)c(C(N)=S)c3)C(=O)C2C1
InChIInChI=1S/C15H15FN2O2S/c1-7-4-9-10(5-7)15(20)18(14(9)19)8-2-3-12(16)11(6-8)13(17)21/h2-3,6-7,9-10H,4-5H2,1H3,(H2,17,21)
InChIKeyHJOVOMZTFDTOOR-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.00
Rot. Bonds2

About 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide

2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide (PubChem CID 114392327) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
PubChem CID114392327
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
SMILESCC1CC2C(=O)N(c3ccc(F)c(C(N)=S)c3)C(=O)C2C1
InChIInChI=1S/C15H15FN2O2S/c1-7-4-9-10(5-7)15(20)18(14(9)19)8-2-3-12(16)11(6-8)13(17)21/h2-3,6-7,9-10H,4-5H2,1H3,(H2,17,21)
InChIKeyHJOVOMZTFDTOOR-UHFFFAOYSA-N
XLogP2.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide (CID 114392327) is 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide is CC1CC2C(=O)N(c3ccc(F)c(C(N)=S)c3)C(=O)C2C1.
What is the InChIKey of 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
The InChIKey is HJOVOMZTFDTOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-7-4-9-10(5-7)15(20)18(14(9)19)8-2-3-12(16)11(6-8)13(17)21/h2-3,6-7,9-10H,4-5H2,1H3,(H2,17,21).
What are the key properties of 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide?
2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide has a molecular weight of 306.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 114392327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).